GENERAL INFO

Title: 000004247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1374.01956111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6938 7.7355 -0.0369 8.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8704 -174.0811 -138.8859 -16.0187 -12.5880 -9.1210

JOB |

Energies

Energy Value Units
SCF Done: -1374.01952385 Eh
Zero-point correction 0.395121 Eh
Thermal correction to Energy 0.420501 Eh
Thermal correction to Enthalpy 0.421445 Eh
Thermal correction to Gibbs Free Energy 0.337713 Eh
Sum of electronic and zero-point Energies -1373.624402 Eh
Sum of electronic and thermal Energies -1373.599023 Eh
Sum of electronic and thermal Enthalpies -1373.598079 Eh
Sum of electronic and thermal Free Energies -1373.681811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9840 -7.5858 -0.2600 8.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4164 -175.0449 -138.1278 -16.2833 11.9130 8.0459

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